Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

Yan Li Wang; Ke He Su; Jun Ping Zhang

doi:10.4028/www.scientific.net/AMR.463-464.1488

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 463-464Studying of B, N, S, Si and P Doped (5, 5) Carbon...

Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

Abstract:

The B, N, S, Si and P atoms doped single walled (5, 5) carbon nanotubes were studied by density functional theory B3LYP/3-21G (d) with the periodic boundary conditions. The ultra long tube models were calculated and the structures, energies and the band structures were obtained. The N, Si and S doped nanotubes have narrow energy gap with metal conductivity whereas B and P doped nanotubes have overlapped energy gaps with or semi-metal conductivity.

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Advanced Materials Research (Volumes 463-464)

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1488-1492

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https://doi.org/10.4028/www.scientific.net/AMR.463-464.1488

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Online since:

February 2012

Authors:

Yan Li Wang, Ke He Su, Jun Ping Zhang

Keywords:

(5, 5), Band Structure, Carbon Nanotube (CN), Doped, Energy Gap

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References

[1] S. Iijima: Nature Vol. 354 (1991) p.56.

Google Scholar

[2] T.W. Odom, J.W. Huang, P. Kim and C.M. Lieber: Nature Vol. 391(1998) p.62.

Google Scholar

[3] J. Wu, W.Q. Han,W. Walukiewicz, J.W. Ager,W. Shan and E. E. Haller: A. Zettl: Nano. Lett. Vol. 4 (2004) p.647.

Google Scholar

[4] N. Krainara, S. Nokbin, P. Khongpracha, P. Bopp and J. Limtrakul: Carbon Vol. 48 (2010) p.176.

DOI: 10.1016/j.carbon.2009.09.001

Google Scholar

[5] H. Liu, Y. Zhang, R.Y. Li, X.L. Sun and H. Abou-Rachid: Particuology, Vol. 9 (2011) P. 465.

Google Scholar

[6] P. Wang, C.J. Zhang: Mol. Struct. Theochem Vol. 955 (2010) p.84.

Google Scholar

[7] C.S. Guo, W.J. Fan and R.Q. Zhang: Solid State Communication. Vol. 137 (2006) p.246.

Google Scholar

[8] B. Solange. R. Fagan, R.J. Mota, Baierle, J.R. Antônio, da Silva and A. Fazzio: Materials Characterization, Vol. 50 (2003) P. 183.

Google Scholar

[9] J. H. Cho, S. J. Yang, K.S. Lee and C.R. Park: International Journal of Hydrogen Energy. Vol. 36 (2011) p.12286.

Google Scholar

[10] Y. L. Wang, K. H. Su, X. Wang and Y. Liu: Acta. Phys. Sin-Ch ED Vol. 60 (2011) p.98111.

Google Scholar

[11] M. J. Frisch, et al. Gaussian 09, Revision A. 02, Gaussian, Inc., Wallingford CT, (2009).

Google Scholar

[12] D. G. Truhlar, A. D. Isaacson and B. C. Garrett: In The Theory of Chemical Reaction Dynamics, Vol. 4, Baer, M., Ed. CRC Press: Boca Raton, FL, (1985) p.65.

Google Scholar